butyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-(2,3,4-trifluorophenyl)pentanoate

C20H26F3NO5 — CID 70302780

IUPACbutyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-(2,3,4-trifluorophenyl)pentanoate
SMILESCCCCOC(=O)C[C@@H](CC(=O)c1ccc(F)c(F)c1F)NC(=O)OC(C)(C)C
InChIInChI=1S/C20H26F3NO5/c1-5-6-9-28-16(26)11-12(24-19(27)29-20(2,3)4)10-15(25)13-7-8-14(21)18(23)17(13)22/h7-8,12H,5-6,9-11H2,1-4H3,(H,24,27)/t12-/m1/s1
InChIKeyGLSFZCVYGQZTLV-GFCCVEGCSA-N
MW417.42 g/mol
LogP4.30
Rot. Bonds9

About butyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-(2,3,4-trifluorophenyl)pentanoate

butyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-(2,3,4-trifluorophenyl)pentanoate (PubChem CID 70302780) has the molecular formula C20H26F3NO5 and a molecular weight of 417.42 g/mol. Its IUPAC name is butyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-(2,3,4-trifluorophenyl)pentanoate.

Molecular Properties

Compound Namebutyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-(2,3,4-trifluorophenyl)pentanoate
PubChem CID70302780
Molecular FormulaC20H26F3NO5
Molecular Weight417.42 g/mol
Exact Mass417.18
IUPAC Namebutyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-(2,3,4-trifluorophenyl)pentanoate
SMILESCCCCOC(=O)C[C@@H](CC(=O)c1ccc(F)c(F)c1F)NC(=O)OC(C)(C)C
InChIInChI=1S/C20H26F3NO5/c1-5-6-9-28-16(26)11-12(24-19(27)29-20(2,3)4)10-15(25)13-7-8-14(21)18(23)17(13)22/h7-8,12H,5-6,9-11H2,1-4H3,(H,24,27)/t12-/m1/s1
InChIKeyGLSFZCVYGQZTLV-GFCCVEGCSA-N
XLogP4.30
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.42
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze butyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-(2,3,4-trifluorophenyl)pentanoate with MolForge

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Related Compounds

2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-(2,3,4-trifluorophenyl)pentanoic acid
CID 69073693
4-O-butyl 1-O-methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 118190807
butyl N-[2-[(2,3,4-trifluorobenzoyl)amino]ethyl]carbamate
CID 108574426
butyl (3R)-4-[5-[bis(2-bromoethyl)amino]-2-methylphenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 150129045
tert-butyl N-decan-5-ylcarbamate
CID 174754300
tert-butyl N-[4-(3-chloro-4-fluorophenyl)-1-methoxy-4-oxobutan-2-yl]carbamate
CID 104855079
ethyl 5-(5-chloro-2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
CID 175095640
butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
CID 71223995
butyl (2S)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 166507013
(3R)-5-[(2-methylpropan-2-yl)oxy]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid
CID 131637281
ethyl (3R)-4-[4-(5-chloro-2-fluorophenyl)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 59607556
tert-butyl N-[4-(2-bromophenyl)-1-methoxy-4-oxobutan-2-yl]carbamate
CID 104855081

Frequently Asked Questions

What is the IUPAC name of butyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-(2,3,4-trifluorophenyl)pentanoate?
The IUPAC name of butyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-(2,3,4-trifluorophenyl)pentanoate (CID 70302780) is butyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-(2,3,4-trifluorophenyl)pentanoate.
What is the SMILES notation for butyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-(2,3,4-trifluorophenyl)pentanoate?
The canonical SMILES for butyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-(2,3,4-trifluorophenyl)pentanoate is CCCCOC(=O)C[C@@H](CC(=O)c1ccc(F)c(F)c1F)NC(=O)OC(C)(C)C.
What is the InChIKey of butyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-(2,3,4-trifluorophenyl)pentanoate?
The InChIKey is GLSFZCVYGQZTLV-GFCCVEGCSA-N. The full InChI is InChI=1S/C20H26F3NO5/c1-5-6-9-28-16(26)11-12(24-19(27)29-20(2,3)4)10-15(25)13-7-8-14(21)18(23)17(13)22/h7-8,12H,5-6,9-11H2,1-4H3,(H,24,27)/t12-/m1/s1.
What are the key properties of butyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-(2,3,4-trifluorophenyl)pentanoate?
butyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-(2,3,4-trifluorophenyl)pentanoate has a molecular weight of 417.42 g/mol, XLogP of 4.30, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-(2,3,4-trifluorophenyl)pentanoate is sourced from PubChem (CID 70302780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).